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- ChemComp-HYB: [2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONY... -

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Basic information

EntryDatabase: PDB chemical components / ID: HYB
NameName: [2-(2-methyl-propane-2-sulfonylmethyl)-3-naphthalen-1-yl-propionyl-valinyl]-phenylalaninol

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Chemical information

Composition
Formula: C32H42N2O5S / Number of atoms: 82 / Formula weight: 566.751 / Formal charge: 0
Others

1fmb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HYB / Model coordinates PDB-ID: 1FMB
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(C(C)(C)C)CC(C(=O)NC(C(=O)NC(Cc1ccccc1)CO)C(C)C)Cc3c2ccccc2ccc3
CACTVS 3.341CC(C)[CH](NC(=O)[CH](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[CH](CO)Cc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)CO)NC(=O)C(Cc2cccc3c2cccc3)CS(=O)(=O)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@H](CO)Cc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)CO)NC(=O)[C@H](Cc2cccc3c2cccc3)CS(=O)(=O)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C32H42N2O5S/c1-22(2)29(31(37)33-27(20-35)18-23-12-7-6-8-13-23)34-30(36)26(21-40(38,39)32(3,4)5)19-25-16-11-15-24-14-9-10-17-28(24)25/h6-17,22,26-27,29,35H,18-21H2,1-5H3,(H,33,37)(H,34,36)/t26-,27+,29+/m1/s1

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InChIKey

InChI 1.03DRAZKRRTKFXIQX-XQFUHLNNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-1-benzyl-2-hydroxyethyl]-N~2~-[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]-L-valinamide
OpenEye OEToolkits 1.5.0(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-yl-propanoyl]amino]-N-[(2S)-1-hydroxy-3-phenyl-propan-2-yl]-3-methyl-butanamide

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PDB entries

Showing all 1 items

PDB-1fmb:
EIAV PROTEASE COMPLEXED WITH THE INHIBITOR HBY-793

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